GENERAL INFO

Title: 000259213
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160400
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H15NO2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -860.875125081 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4120 -5.8852 0.4666 6.0702

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9102 -114.0644 -114.1276 1.6780 -1.5770 -3.1495

JOB |

Energies

Energy Value Units
SCF Done: -860.875148803 Eh
Zero-point correction 0.275877 Eh
Thermal correction to Energy 0.292713 Eh
Thermal correction to Enthalpy 0.293657 Eh
Thermal correction to Gibbs Free Energy 0.230252 Eh
Sum of electronic and zero-point Energies -860.599272 Eh
Sum of electronic and thermal Energies -860.582436 Eh
Sum of electronic and thermal Enthalpies -860.581492 Eh
Sum of electronic and thermal Free Energies -860.644897 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0517 -5.0699 -1.3544 6.0705

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9039 -116.1961 -112.5146 0.7436 0.2995 3.2664

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